ethane;6-methoxy-4-[2-[[2-methyl-3-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)propyl]-propylamino]ethyl]quinoline-3-carbonitrile

C29H39N5O2S — CID 143159612

IUPACethane;6-methoxy-4-[2-[[2-methyl-3-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)propyl]-propylamino]ethyl]quinoline-3-carbonitrile
SMILESCC.CCCN(CCc1c(C#N)cnc2ccc(OC)cc12)CC(C)CNCc1cc2c(cn1)OCS2
InChIInChI=1S/C27H33N5O2S.C2H6/c1-4-8-32(17-19(2)13-29-15-21-10-27-26(16-30-21)34-18-35-27)9-7-23-20(12-28)14-31-25-6-5-22(33-3)11-24(23)25;1-2/h5-6,10-11,14,16,19,29H,4,7-9,13,15,17-18H2,1-3H3;1-2H3
InChIKeyWSTLMNFWHASKNR-UHFFFAOYSA-N
MW521.73 g/mol
LogP5.66
Rot. Bonds12

About ethane;6-methoxy-4-[2-[[2-methyl-3-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)propyl]-propylamino]ethyl]quinoline-3-carbonitrile

ethane;6-methoxy-4-[2-[[2-methyl-3-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)propyl]-propylamino]ethyl]quinoline-3-carbonitrile (PubChem CID 143159612) has the molecular formula C29H39N5O2S and a molecular weight of 521.73 g/mol. Its IUPAC name is ethane;6-methoxy-4-[2-[[2-methyl-3-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)propyl]-propylamino]ethyl]quinoline-3-carbonitrile.

Molecular Properties

Compound Nameethane;6-methoxy-4-[2-[[2-methyl-3-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)propyl]-propylamino]ethyl]quinoline-3-carbonitrile
PubChem CID143159612
Molecular FormulaC29H39N5O2S
Molecular Weight521.73 g/mol
Exact Mass521.28
IUPAC Nameethane;6-methoxy-4-[2-[[2-methyl-3-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)propyl]-propylamino]ethyl]quinoline-3-carbonitrile
SMILESCC.CCCN(CCc1c(C#N)cnc2ccc(OC)cc12)CC(C)CNCc1cc2c(cn1)OCS2
InChIInChI=1S/C27H33N5O2S.C2H6/c1-4-8-32(17-19(2)13-29-15-21-10-27-26(16-30-21)34-18-35-27)9-7-23-20(12-28)14-31-25-6-5-22(33-3)11-24(23)25;1-2/h5-6,10-11,14,16,19,29H,4,7-9,13,15,17-18H2,1-3H3;1-2H3
InChIKeyWSTLMNFWHASKNR-UHFFFAOYSA-N
XLogP5.66
TPSA83.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.73
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6-methoxy-4-[2-[[2-methyl-3-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)propyl]-propylamino]ethyl]quinoline-3-carbonitrile
CID 143159613
N-[3-[2-(3-cyano-6-methoxyquinolin-4-yl)ethyl-methylamino]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfinamide
CID 129106250
4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-6-methoxyquinoline-3-carbonitrile;hydrochloride
CID 44529095
4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2,6-dimethylazepan-1-yl]ethyl]-6-methoxyquinoline-3-carbonitrile
CID 154954647
4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,2,6-trimethylazepan-1-ium-1-yl]ethyl]-6-methoxyquinoline-3-carbonitrile
CID 123983126
4-[2-[(3S,4S)-3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]-4-hydroxypyrrolidin-1-yl]ethyl]-6-methoxy-1,5-naphthyridine-3-carbonitrile
CID 11705599
4-(4-ethylanilino)-6-methoxyquinoline-3-carbonitrile
CID 50768454
6-methoxy-4-(1,3-thiazol-2-ylmethylamino)quinoline-3-carbonitrile
CID 91953514
3-[butyl(propyl)amino]-6-methoxyquinoline-4-carbonitrile
CID 176958580
(3S,4S)-4-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]-1-[2-(6-methoxyquinolin-4-yl)ethyl]pyrrolidin-3-ol
CID 11619318
4-(1,3-benzodioxol-5-ylmethylamino)-6-ethoxyquinoline-3-carbonitrile
CID 50768588
4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-3-ol
CID 10414943

Frequently Asked Questions

What is the IUPAC name of ethane;6-methoxy-4-[2-[[2-methyl-3-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)propyl]-propylamino]ethyl]quinoline-3-carbonitrile?
The IUPAC name of ethane;6-methoxy-4-[2-[[2-methyl-3-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)propyl]-propylamino]ethyl]quinoline-3-carbonitrile (CID 143159612) is ethane;6-methoxy-4-[2-[[2-methyl-3-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)propyl]-propylamino]ethyl]quinoline-3-carbonitrile.
What is the SMILES notation for ethane;6-methoxy-4-[2-[[2-methyl-3-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)propyl]-propylamino]ethyl]quinoline-3-carbonitrile?
The canonical SMILES for ethane;6-methoxy-4-[2-[[2-methyl-3-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)propyl]-propylamino]ethyl]quinoline-3-carbonitrile is CC.CCCN(CCc1c(C#N)cnc2ccc(OC)cc12)CC(C)CNCc1cc2c(cn1)OCS2.
What is the InChIKey of ethane;6-methoxy-4-[2-[[2-methyl-3-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)propyl]-propylamino]ethyl]quinoline-3-carbonitrile?
The InChIKey is WSTLMNFWHASKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2S.C2H6/c1-4-8-32(17-19(2)13-29-15-21-10-27-26(16-30-21)34-18-35-27)9-7-23-20(12-28)14-31-25-6-5-22(33-3)11-24(23)25;1-2/h5-6,10-11,14,16,19,29H,4,7-9,13,15,17-18H2,1-3H3;1-2H3.
What are the key properties of ethane;6-methoxy-4-[2-[[2-methyl-3-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)propyl]-propylamino]ethyl]quinoline-3-carbonitrile?
ethane;6-methoxy-4-[2-[[2-methyl-3-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)propyl]-propylamino]ethyl]quinoline-3-carbonitrile has a molecular weight of 521.73 g/mol, XLogP of 5.66, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-methoxy-4-[2-[[2-methyl-3-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)propyl]-propylamino]ethyl]quinoline-3-carbonitrile is sourced from PubChem (CID 143159612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).